2-(trifluoromethyl)quinolin-4-amine

• ChemBase ID: 93714
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: n1c(cc(c2ccccc12)N)C(F)(F)F
• Canonical SMILES: Nc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)9-5-7(14)6-3-1-2-4-8(6)15-9/h1-5H,(H2,14,15)
• InChIKey: LDALBEJGMLUINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinolin-4-amine
• IUPAC Traditional name: 2-(trifluoromethyl)quinolin-4-amine
• Synonyms: 2-(Trifluoromethyl)quinolin-4-amine; 4-Amino-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 1700-93-2
• MDL Number: MFCD05664760
• PubChem SID: 162080393
• PubChem CID: 12554753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5020807
• LogD (pH = 7.4): 2.5648098
• Log P: 2.5656734
• Molar Refractivity: 50.2814 cm^3
• Polarizability: 19.084015 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Air Sensitive/Store under Argon